N-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide

C21H21ClN4O2S2 — CID 138701389

IUPACN-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cccnc2)cc1Cl)c1csc(NS(=O)C2CC2)n1
InChIInChI=1S/C21H21ClN4O2S2/c1-21(2,18-12-29-20(25-18)26-30(28)15-6-7-15)19(27)24-17-8-5-13(10-16(17)22)14-4-3-9-23-11-14/h3-5,8-12,15H,6-7H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyRNYWJBWFFPCXMP-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.01
Rot. Bonds7

About N-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide

N-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide (PubChem CID 138701389) has the molecular formula C21H21ClN4O2S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is N-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide
PubChem CID138701389
Molecular FormulaC21H21ClN4O2S2
Molecular Weight461.01 g/mol
Exact Mass460.08
IUPAC NameN-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cccnc2)cc1Cl)c1csc(NS(=O)C2CC2)n1
InChIInChI=1S/C21H21ClN4O2S2/c1-21(2,18-12-29-20(25-18)26-30(28)15-6-7-15)19(27)24-17-8-5-13(10-16(17)22)14-4-3-9-23-11-14/h3-5,8-12,15H,6-7H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyRNYWJBWFFPCXMP-UHFFFAOYSA-N
XLogP5.01
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide?
The IUPAC name of N-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide (CID 138701389) is N-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide?
The canonical SMILES for N-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(-c2cccnc2)cc1Cl)c1csc(NS(=O)C2CC2)n1.
What is the InChIKey of N-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide?
The InChIKey is RNYWJBWFFPCXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S2/c1-21(2,18-12-29-20(25-18)26-30(28)15-6-7-15)19(27)24-17-8-5-13(10-16(17)22)14-4-3-9-23-11-14/h3-5,8-12,15H,6-7H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of N-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide?
N-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide has a molecular weight of 461.01 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide is sourced from PubChem (CID 138701389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).